 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(OC1CC2C3C(CCC2(C)C1=O)C1(C(CC(O)CC1)=CC3)C)(=O)(=O)[O-] |
| InChI: | InChI=1/C19H28O6S/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(17(19)21)25-26(22,23)24/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/p-1/t12-,13+,14-,15-,16-,18-,19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=62.1539 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.485 g/mol | logS: -3.97563 | SlogP: 2.3345 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.095293 | Sterimol/B1: 2.14653 | Sterimol/B2: 3.96022 | Sterimol/B3: 4.94534 | |||
| Sterimol/B4: 5.53479 | Sterimol/L: 17.0668 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.245 | Positive charged surface: 332.924 | Negative charged surface: 238.321 | Volume: 342.75 | |||
| Hydrophobic surface: 322.493 | Hydrophilic surface: 248.752 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
